1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one

C13H15F3O2 — CID 126497400

IUPAC1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one
SMILESC/C=C1/C=C(C(=O)CC)C(C(F)(F)F)O/C1=C/C
InChIInChI=1S/C13H15F3O2/c1-4-8-7-9(10(17)5-2)12(13(14,15)16)18-11(8)6-3/h4,6-7,12H,5H2,1-3H3/b8-4-,11-6+
InChIKeyCGUSWDHGYACEFL-NOSMKPSFSA-N
MW260.25 g/mol
LogP3.70
Rot. Bonds2

About 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one

1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one (PubChem CID 126497400) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one
PubChem CID126497400
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one
SMILESC/C=C1/C=C(C(=O)CC)C(C(F)(F)F)O/C1=C/C
InChIInChI=1S/C13H15F3O2/c1-4-8-7-9(10(17)5-2)12(13(14,15)16)18-11(8)6-3/h4,6-7,12H,5H2,1-3H3/b8-4-,11-6+
InChIKeyCGUSWDHGYACEFL-NOSMKPSFSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one?
The IUPAC name of 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one (CID 126497400) is 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one.
What is the SMILES notation for 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one?
The canonical SMILES for 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one is C/C=C1/C=C(C(=O)CC)C(C(F)(F)F)O/C1=C/C.
What is the InChIKey of 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one?
The InChIKey is CGUSWDHGYACEFL-NOSMKPSFSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-4-8-7-9(10(17)5-2)12(13(14,15)16)18-11(8)6-3/h4,6-7,12H,5H2,1-3H3/b8-4-,11-6+.
What are the key properties of 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one?
1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-yl]propan-1-one is sourced from PubChem (CID 126497400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).